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374538-03-1 molecular structure
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[2-(methoxycarbonyl)phenyl]boronic acid

ChemBase ID: 32754
Molecular Formular: C8H9BO4
Molecular Mass: 179.96566
Monoisotopic Mass: 180.05938917
SMILES and InChIs

SMILES:
c1(c(cccc1)C(=O)OC)B(O)O
Canonical SMILES:
COC(=O)c1ccccc1B(O)O
InChI:
InChI=1S/C8H9BO4/c1-13-8(10)6-4-2-3-5-7(6)9(11)12/h2-5,11-12H,1H3
InChIKey:
ODAXNYMENLFYMY-UHFFFAOYSA-N

Cite this record

CBID:32754 http://www.chembase.cn/molecule-32754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(methoxycarbonyl)phenyl]boronic acid
IUPAC Traditional name
2-(methoxycarbonyl)phenylboronic acid
Synonyms
2-Methoxycarbonylphenylboronic acid
Methyl 2-boronobenzoate
2-(Methoxycarbonyl)benzeneboronic acid
2-Carbomethoxybenzeneboronic acid
2-(Methoxycarbonyl)benzeneboronic acid
2-Methoxycarbonylphenylboronic acid
2-(甲氧基羰基)苯硼酸
2-甲氧羰基苯硼酸
CAS Number
374538-03-1
EC Number
000-000-0
MDL Number
MFCD02179452
Beilstein Number
8313459
PubChem SID
160996061
24885781
PubChem CID
2773496

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.210875  H Acceptors
H Donor LogD (pH = 5.5) 1.7865603 
LogD (pH = 7.4) 1.725278  Log P 1.7874 
Molar Refractivity 42.6288 cm3 Polarizability 17.979872 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102-107 °C expand Show data source
68-70°C expand Show data source
90-96°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CH3O2C(C6H4)B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 683809 external link
General description
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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